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ACES2 is a new program package from the Quantum Theory Project of the University of Florida. The SCF, integral transformation, and correlation energy codes in this package were written by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett. [See, e.g.: Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Client. Phys. 1991, 94, 4334.] The package also includes the VMOL integral program written by P. R. Taylor and J. Almlof.
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Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
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note
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The Li+ affinity of F~ computed with the full aug'-cc-pV5Z basis set on F and cc-pVQZ on Li is 180.5 kcal/mol. The counterpoise corrected value is 180.4 kcal/mol.
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34
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note
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The calculation of Li+ affinities at MP4/aug'-cc-pVQZ is expensive computationally. For NHs, HCN, PHa, and the T-structure of LiCN only MP2 affinities were obtained at aug'-cc-pVQZ. These are given in parentheses in Table 1. Variations in Li+ affinities in going from aug'-ccpVDZ to aug'-cc-pVTZ to aug'-cc-pVQZ are similar at MP2 and MP4.
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